2-methyl-1-{[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}-4-phenylpiperazine

• ChemBase ID: 361022
• Molecular Formular: C25H26N4
• Molecular Mass: 382.50074
• Monoisotopic Mass: 382.21574685
• SMILES: c1(c(c2c3c(ccc2)cccc3)n[nH]c1)CN1C(CN(CC1)c1ccccc1)C
• Canonical SMILES: CC1CN(CCN1Cc1c[nH]nc1c1cccc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C25H26N4/c1-19-17-29(22-10-3-2-4-11-22)15-14-28(19)18-21-16-26-27-25(21)24-13-7-9-20-8-5-6-12-23(20)24/h2-13,16,19H,14-15,17-18H2,1H3,(H,26,27)
• InChIKey: ITLTZAUJGJYSTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-{[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}-4-phenylpiperazine
• IUPAC Traditional name: 2-methyl-1-{[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}-4-phenylpiperazine
• Synonyms: 2-methyl-1-{[3-(1-naphthyl)-1H-pyrazol-4-yl]methyl}-4-phenylpiperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.394464
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.565041
• LogD (pH = 7.4): 4.3244634
• Log P: 5.396194
• Molar Refractivity: 120.4699 cm^3
• Polarizability: 48.378212 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.91
• LOG S: -4.8
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4